5281852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 22 23 21 56 22 57 4 5 24 25 6 28 29 7 26 27 8 30 31 9 32 33 14 34 35 15 36 37 11 12 38 39 13 40 41 16 42 43 17 44 45 16 46 18 19 47 20 48 49 22 50 21 51 52 53 54 23 23 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 14 8 46 16 12 47 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -8.1148 -6.7209 -0.1929 1.156 -1.2279 2.1763 -2.5839 3.5257 -3.6598 6.526 6.7071 5.4488 7.7314 4.4931 -4.9833 5.3511 7.8045 -5.243 -5.9483 8.828 -7.1729 -6.4676 -7.4326 -0.0454 -0.5805 -0.8694 -1.3482 1.5682 0.9996 1.765 2.3166 -2.9224 -2.4617 3.9425 3.373 -3.3034 -3.8102 6.2949 7.4896 5.7334 6.9872 4.4884 5.6842 7.4756 8.7189 4.481 6.0232 8.0713 6.8215 -4.4894 -5.7443 8.5707 8.8655 9.8283 -8.387 -7.7678 -5.9458 1.383 -2.9985 1.217 1.4513 0.5713 2.1667 0.4239 2.3795 -0.1844 0.4312 -1.0784 1.093 -1.7589 3.1462 -0.4037 2.576 -3.2734 -1.6142 0.6035 -3.9033 0.4002 -1.8176 -0.8103 0.5831 2.1782 -0.413 1.1853 0.486 2.0452 3.1382 1.5858 1.4064 -0.2021 1.4162 2.9469 -1.1422 0.4603 0.6117 0.9223 -1.5629 -1.2611 0.5931 0.9211 -1.5416 -1.3173 4.2297 3.2099 -3.5012 -3.7201 -2.3982 1.5475 -3.7189 -4.9861 -3.4988 -0.9688 2.1493 -3.5784 0.0508 1.334 -0.1271 -0.8134 -1.0522 0.0789 -0.354 -0.6169 -1.2613 0.4419 0.6441 1.3081 -0.2688 0.2377 -0.5723 1.0962 -0.0742 0.0703 -0.5788 -1.006 0.0573 0.7062 0.6997 0.7557 0.2326 -1.3761 -1.9529 -1.1324 -1.7225 0.3818 0.9986 -0.0007 0.5392 -0.9313 -1.5437 -1.6628 -2.1371 -0.6159 0.6311 0.4968 1.6893 1.1438 2.3661 -1.3134 -0.0869 0.1533 1.668 0.9641 -0.2628 0.0766 -1.0785 -2.054 -0.8509 -0.8211 1.1955 -0.4376 1.2398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050983C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.458 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18187363251469794602 11463208 1 18189344622356818410 117089 54 18127135178866425822 11761917 87 18410303488449227410 12717326 25 18187097148112231451 13533116 47 18342450487596462920 14040222 275 16733273399674765252 14344974 204 18046069526063794251 14347424 109 17988637524118517896 14565420 104 11527948950836859468 14598715 104 12535355579573345659 15352257 5 17821723974749998675 19841028 212 18408882915827187578 20165401 70 18343295994626264630 20554085 129 14476960090767513772 20609170 94 8140641680019059513 21095086 4 18269838615471132054 21130935 74 18269552900200526859 21150785 3 12107784103344582636 21344244 181 18187364342307007810 21585481 151 18334013912573214290 21585482 310 18410577263082410822 21792965 39 18335432253474008955 22864921 267 18201715138070940824 445580 167 12107784103338983340 57634706 306 9799688195533530452 9831232 110 18040990731477292062 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 32.69 4.07 1.12 3.39 2.31 -0.06 26.94 -4.43 11.4 -0.12 0.03 0.13 3.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 896.477 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 8 112 76 100 118 120 2 6 81 108 80 91 61 32 12 38 49 47 78 31 11 23 39 85 104 115 21 111 116 41 33 5 58 93 90 64 87 67 79 57 65 37 55 40 19 35 7 94 28 27 34 26 92 44 117 45 75 97 3 107 89 42 25 88 30 16 114 84 77 105 106 86 59 43 102 98 103 29 70 99 101 68 73 110 18 9 52 66 36 83 54 69 15 10 50 17 119 13 22 109 71 72 53 4 56 121 20 63 48 82 46 60 24 96 74 51 62 95 14 113 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 12 0.14 14 -0.29 15 -0.14 16 -0.29 18 -0.15 19 -0.15 2 -0.53 21 0.08 22 0.08 23 -0.15 46 0.15 47 0.15 50 0.15 51 0.15 55 0.15 56 0.45 57 0.45 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 1 20 hydrophobe 3 10 12 16 hydrophobe 3 11 13 17 hydrophobe 6 15 18 19 21 22 23 rings 23 0 0 0 1 1 0 0 1 10